60592277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 19 20 20 10 18 11 18 7 5 6 7 8 21 22 13 23 24 14 19 20 12 15 16 11 12 17 25 26 27 28 15 29 30 17 31 32 33 34 35 36 37 38 39 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 14 7 29 15 30 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 10.7404 10.7404 5.4641 4.5981 3.732 4.5981 5.4641 2.866 8.0622 9.7942 9.7942 8.9282 3.732 6.3301 7.1962 8.0622 8.9282 11.3241 2 2.866 4.1306 3.3335 4.8101 5.2087 8.9282 3.422 3.1951 4.042 6.3301 7.1962 7.5252 8.9282 11.7849 11.7849 2.31 1.4631 1.69 2.3291 3.403 0.3047 -1.3047 1.5 0 0.5 -1 0.5 -0 0 0 -1 0.5 -1.5 0 0.5 -1 -1.5 -0.5 0.5 -1 0.9749 0.9749 -1.5826 -0.8923 1.12 -0.9631 -1.81 -2.0369 -0.62 1.12 -1.31 -2.12 -0.9147 -0.0853 1.0369 0.81 -0.0369 -1.31 -1.31 8 8 8 8 8 8 9 9 10 10 11 16 12 16 11 12 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000000000000000000000000000120000000300000000000000048010000001E00000000000C04C19807320E830004008802215210008208002020000888000E88C81D262284311AA4302224C6118EA98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylallyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylprop-2-enyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(1,3-benzodioxol-5-yl)-<I>N</I>-ethyl-<I>N</I>-(2-methylprop-2-enyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylallyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19NO3/c1-4-17(10-12(2)3)16(18)8-6-13-5-7-14-15(9-13)20-11-19-14/h5-9H,2,4,10-11H2,1,3H3/b8-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CAEMFDXPGJFHBB-SOFGYWHQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.13649347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC(=C)C)C(=O)C=CC1=CC2=C(C=C1)OCO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC(=C)C)C(=O)/C=C/C1=CC2=C(C=C1)OCO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.13649347 20 0 0 0 1 1 0 0 1 -1